C30H38O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z62S
FormulaC30H38O11
IUPAC InChI Key
PPAHOPRQRIACCP-FEAUTOMSSA-N
IUPAC InChI
InChI=1S/C30H38O11/c1-13-9-27(10-14(2)24(34)40-27)41-29-16(13)6-21-30(29,38-21)23-17(36-15(3)31)7-18-25(4,5)37-20-8-22(33)39-28(18,20)12-26(23,35)11-19(29)32/h10,13,16-21,23,32,35H,6-9,11-12H2,1-5H3/t13-,16-,17-,18+,19+,20-,21+,23-,26+,27-,28-,29-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3[C@]2(C[C@@]2([C@@H]1[C@]14O[C@H]1C[C@H]1[C@]4([C@H](C2)O)O[C@@]2(C=C(C(=O)O2)C)C[C@H]1C)O)OC(=O)C3
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID1640302
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:23 (hh:mm:ss)

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